A SCF-SOCI STUDY ON THE LOW-LYING STATES OF H_3^+

摘要

The ground state and three low-lying states of the H3+ are determined by SOCI（Second Order Configuration Interaction） calculations. The results indicate that the 3Σu+ state of H3+ 3 is a bound state, but 1A1 and 3A1 states are not stable, each of them will dissociate into H2+ and H atom. The SOCI energy -1.1144065au at an equidistant nuclear separation of 1.296A is in good agreement with the lowest value reported so far.